Crystallography Open Database

Information card for entry 7224700

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Structure parameters

Common name	N-(3'-acetyl-17-oxospiro[19-norandrost-4-ene-3,2'-[1,3,4]-thiadiazoline]-5'-yl)acetamide
Chemical name	N-(3'-acetyl-17-oxospiro[19-norandrost-4-ene-3,2'-[1,3,4]-thiadiazoline]-5'-yl)acetamide
Formula	C23 H31 N3 O3 S
Calculated formula	C23 H31 N3 O3 S
SMILES	S1[C@]2(N(N=C1NC(=O)C)C(=O)C)CC[C@H]1C(=C2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CCC1=O)C
Title of publication	Synthesis, characterization and in vitro cytotoxic activities of new steroidal thiosemicarbazones and thiadiazolines
Authors of publication	Živković, Marijana B; Matić, Ivana Z; Rodić, Marko V; Novaković, Irena T; Sladić, Dušan; Krstic, Natalija
Journal of publication	RSC Adv.
Year of publication	2016
a	21.981 ± 0.0003 Å
b	21.981 ± 0.0003 Å
c	10.9904 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5310.17 ± 0.18 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	79
Hermann-Mauguin space group symbol	I 4
Hall space group symbol	I 4
Residual factor for all reflections	0.0716
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1386
Weighted residual factors for all reflections included in the refinement	0.1486
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224700.cif
179301	2016-03-23	cif/ Adding structures of 7224700 via cif-deposit CGI script.	7224700.cif